TY - JOUR
T1 - Hydrogen Bond Networks of Glycol Molecules on ZIF-8 Surfaces as Semipermeable Films for Efficient Carbon Capture
AU - Li, Jing
AU - Liu, Bei
AU - Zhang, Xianren
AU - Cao, Dapeng
AU - Chen, Guangjin
N1 - Funding Information:
This work is supported by the National Natural Science Foundation of China (Nos. 21276007 and 91434204), National Science Fund for Distinguished Young Scholars (No. 21625601), and the Major Project of NSF of China (No. 91334203).
PY - 2017/11/16
Y1 - 2017/11/16
N2 - Efficient carbon capture is an essential step in many energy-related processes. Here, we use molecular dynamics simulations and free energy analysis to investigate the inherent implication of the ZIF-8/glycol slurry based adsorption and absorption hybrid technique for carbon capture. Our results reveal that the formation of two-layer ordered hydrogen bond (HB) networks of glycol molecules on the ZIF-8 surface is the physical origin of the high efficiency of using ZIF-8/glycol slurry for carbon capture. It is found that the film composed of two-layer HB networks acts as a selective gatekeeper, allowing the penetration of CO2 molecules but efficiently blocking CH4. The interaction between the HB-forming solvent and ZIF-8 is the key to the formation of the semipermeable film, while the solute-solvent interaction is essential for film crossing. Finally, we discuss the basis for the design of highly efficient nanopore/slurry system for filtering and separation technologies. The uncovered mechanism for the hybrid technique opens up an exciting strategy for highly efficient CO2 separation.
AB - Efficient carbon capture is an essential step in many energy-related processes. Here, we use molecular dynamics simulations and free energy analysis to investigate the inherent implication of the ZIF-8/glycol slurry based adsorption and absorption hybrid technique for carbon capture. Our results reveal that the formation of two-layer ordered hydrogen bond (HB) networks of glycol molecules on the ZIF-8 surface is the physical origin of the high efficiency of using ZIF-8/glycol slurry for carbon capture. It is found that the film composed of two-layer HB networks acts as a selective gatekeeper, allowing the penetration of CO2 molecules but efficiently blocking CH4. The interaction between the HB-forming solvent and ZIF-8 is the key to the formation of the semipermeable film, while the solute-solvent interaction is essential for film crossing. Finally, we discuss the basis for the design of highly efficient nanopore/slurry system for filtering and separation technologies. The uncovered mechanism for the hybrid technique opens up an exciting strategy for highly efficient CO2 separation.
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U2 - 10.1021/acs.jpcc.7b09068
DO - 10.1021/acs.jpcc.7b09068
M3 - Article
AN - SCOPUS:85034626216
VL - 121
SP - 25347
EP - 25352
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 45
ER -